2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile

C16H14FNOS — CID 20513496

IUPAC2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile
SMILESCOc1c(Sc2ccccc2F)cccc1C(C)C#N
InChIInChI=1S/C16H14FNOS/c1-11(10-18)12-6-5-9-15(16(12)19-2)20-14-8-4-3-7-13(14)17/h3-9,11H,1-2H3
InChIKeyHDFGOAFEEDTOBA-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.61
Rot. Bonds4

About 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile

2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile (PubChem CID 20513496) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile
PubChem CID20513496
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile
SMILESCOc1c(Sc2ccccc2F)cccc1C(C)C#N
InChIInChI=1S/C16H14FNOS/c1-11(10-18)12-6-5-9-15(16(12)19-2)20-14-8-4-3-7-13(14)17/h3-9,11H,1-2H3
InChIKeyHDFGOAFEEDTOBA-UHFFFAOYSA-N
XLogP4.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile?
The IUPAC name of 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile (CID 20513496) is 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile.
What is the SMILES notation for 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile?
The canonical SMILES for 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile is COc1c(Sc2ccccc2F)cccc1C(C)C#N.
What is the InChIKey of 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile?
The InChIKey is HDFGOAFEEDTOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c1-11(10-18)12-6-5-9-15(16(12)19-2)20-14-8-4-3-7-13(14)17/h3-9,11H,1-2H3.
What are the key properties of 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile?
2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile has a molecular weight of 287.36 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)sulfanyl-2-methoxyphenyl]propanenitrile is sourced from PubChem (CID 20513496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).